2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid

C12H8BrNO6 — CID 102953853

IUPAC2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCOc1ccc(Br)c(-c2nc(C(=O)O)c(C(=O)O)o2)c1
InChIInChI=1S/C12H8BrNO6/c1-19-5-2-3-7(13)6(4-5)10-14-8(11(15)16)9(20-10)12(17)18/h2-4H,1H3,(H,15,16)(H,17,18)
InChIKeyOZPVSZQEAUEIKX-UHFFFAOYSA-N
MW342.10 g/mol
LogP2.51
Rot. Bonds4

About 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid

2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid (PubChem CID 102953853) has the molecular formula C12H8BrNO6 and a molecular weight of 342.10 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
PubChem CID102953853
Molecular FormulaC12H8BrNO6
Molecular Weight342.10 g/mol
Exact Mass340.95
IUPAC Name2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
SMILESCOc1ccc(Br)c(-c2nc(C(=O)O)c(C(=O)O)o2)c1
InChIInChI=1S/C12H8BrNO6/c1-19-5-2-3-7(13)6(4-5)10-14-8(11(15)16)9(20-10)12(17)18/h2-4H,1H3,(H,15,16)(H,17,18)
InChIKeyOZPVSZQEAUEIKX-UHFFFAOYSA-N
XLogP2.51
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.10
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373797
ethyl 5-amino-2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4-carboxylate
CID 66007439
2-(3-methoxy-4-methylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953889
2-(2,4-dimethoxyphenyl)-4-(methoxymethyl)-1,3-oxazole-5-carboxylic acid
CID 114373867
2-(3-fluoro-4-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953955
2-(3,5-dimethylphenyl)-1,3-oxazole-4,5-dicarboxylic acid
CID 102953844
5-(2-bromo-5-methoxyphenyl)-3-(chloromethyl)-1,2,4-oxadiazole
CID 28941934
2-(2-bromo-5-methoxyphenyl)-5-(1-chloroethyl)-1,3,4-oxadiazole
CID 43513067
2-(2-bromo-5-chlorophenyl)-4-cyclopropyl-1,3-oxazole-5-carboxylic acid
CID 114026696
3,5-dimethoxy-2-benzofuran-1-carboxylic acid
CID 70353182
sodium;2-(4,6-dimethoxy-2-pyridinyl)-4-methoxybenzoic acid;hydride
CID 174676062
2-[5-(2-bromo-5-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 62069887

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The IUPAC name of 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid (CID 102953853) is 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid.
What is the SMILES notation for 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The canonical SMILES for 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid is COc1ccc(Br)c(-c2nc(C(=O)O)c(C(=O)O)o2)c1.
What is the InChIKey of 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
The InChIKey is OZPVSZQEAUEIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrNO6/c1-19-5-2-3-7(13)6(4-5)10-14-8(11(15)16)9(20-10)12(17)18/h2-4H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid?
2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid has a molecular weight of 342.10 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyphenyl)-1,3-oxazole-4,5-dicarboxylic acid is sourced from PubChem (CID 102953853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).